基于粒子群算法的多次反射飞行时间质量分析器电压优化  

Voltage Optimization of Multiple Reflection Time of Flight Mass Analyzer Based on Particle Swarm Optimization Algorithm

作　　者：黄奇 任熠 陈政阁 陈剑松 洪义 梁欣 李梅 黄正旭 周振 HUANG Qi;REN Yi;CHEN Zheng-ge;CHEN Jian-song;HONG Yi;LIANG Xin;LI Mei;HUANG Zheng-xu;ZHOU Zhen(Institute of Mass Spectrometry and Atmospheric Environment,Jinan University,Guangzhou 510632,China;Guangzhou Hexin Instrument Co.,Ltd,Guangzhou 510530,China;Guangzhou MS Institute of Scientific Instrument Innovation,Guangzhou 510700,China;Guangdong Provincial Engineering Research Center for Online Source Apportionment System of Air Pollution,Guangzhou 510632,China)

机构地区：[1]暨南大学质谱仪器与大气环境研究所,广东广州510632 [2]广州禾信仪器股份有限公司,广东广州510530 [3]广东省麦思科学仪器创新研究院,广东广州510700 [4]广东省大气污染在线源解析系统工程技术研究中心,广东广州510632

出　　处：《质谱学报》2023年第5期667-675,I0004,共10页Journal of Chinese Mass Spectrometry Society

基　　金：基于电喷雾解吸电离技术的在线大气有机气溶胶超高质量分辨质谱仪项目(21319002)。

摘　　要：多次反射飞行时间(MR-TOF)是一种新型的质量分析器,常用于分析短寿命离子、分离同重元素和存储离子。随着使用需求的增加,提高MR-TOF质量分析器的分辨能力越来越重要。然而,MR-TOF质量分析器电压参数的优化涉及高维度、高精细度和非线性的问题,很难用解析方法得到最优参数。本研究提出了一种基于粒子群(PSO)算法的MR-TOF质量分析器电压参数优化方法,并对粒子群算法进行改进。在SIMION离子光学仿真平台上对优化方法进行测试,比较了标准粒子群算法和改进粒子群算法的优化结果。结果表明,改进粒子群算法能够获得超过810000的极限质量分辨率,相比标准粒子群算法有更好的性能。该方法具有操作简单、优化速度快、求解效果好等优点,可为MR-TOF质量分析器的电压优化提供方法参考,从而提高MR-TOF质量分析器的开发效率。Time-of-flight mass spectrometry is a commonly mass spectrometry technique that is widely used in biomedicine,environmental science and food science.The multiple reflection time-of-flight(MR-TOF) mass analyzer is a new type of mass analyzer with ultra-high mass resolution and has been used at institutions,such as Helmholtz Centre for Heavy Ion Research(GSI),European Organization for Nuclear Research(CERN) and High Energy Accelerator Research Organization(KEK) to measure short-lived ion masses,separate isobar and store ions.As the demand for use increasing,it is becoming important to improve the resolving power of MR-TOF mass analyzers.However,the optimization of the voltage parameters of MR-TOF mass analyzers is a high-dimensional,highly refined and non-linear problem,which is difficult to solve optimally by analytical method.In this study,a particle swarm optimization(PSO) algorithm-based method for optimizing the voltage parameters of MR-TOF mass analyzers was proposed.The method used an improved particle swarm optimization(IPSO) approach with a inertia weight decay strategy.The optimization method was tested on the SIMION ion optics simulation platform.Considering ~(133)Cs~+ ion with E=1.5 keV,δ_E=8.5 eV,δ_x=δ_y=1 mm,δ_α=δ_β=1.5 mrad,a mass resolving power over 8.1×10~5 was achieved when Δt=0 ns and a mass resolving power over 5.0×10~5 was achieved when Δt=20 ns.IPSO optimized the best results to achieve the 2nd order focus of time with respect to energy for the MR-TOF mass analyzer,and the deviation of the ion′s half-turn time of flight was within 1.3×10~(-6).In 20 times experiments,IPSO improved the maximum results by 33%,the average results by 35% and the standard deviation by 29% compared with PSO optimization,providing better solution quality and stability.IPSO′s linear decay strategy effectively controlled the reduction of the voltage update step size and was able to meet the global search and refinement of the MR-TOF mass analyzer voltage parameter optimization problem.It had good conver

关 键 词：多次反射飞行时间质量分析器 粒子群算法(PSO) 电压优化 离子光学模拟 

分 类 号：O657.63[理学—分析化学]